4-chloro-N-[1-(3-nitrophenyl)ethyl]aniline

C14H13ClN2O2 — CID 43081425

IUPAC4-chloro-N-[1-(3-nitrophenyl)ethyl]aniline
SMILESCC(Nc1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H13ClN2O2/c1-10(16-13-7-5-12(15)6-8-13)11-3-2-4-14(9-11)17(18)19/h2-10,16H,1H3
InChIKeyCRAKILIWUSVBIM-UHFFFAOYSA-N
MW276.72 g/mol
LogP4.42
Rot. Bonds4

About 4-chloro-N-[1-(3-nitrophenyl)ethyl]aniline

4-chloro-N-[1-(3-nitrophenyl)ethyl]aniline (PubChem CID 43081425) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is 4-chloro-N-[1-(3-nitrophenyl)ethyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[1-(3-nitrophenyl)ethyl]aniline
PubChem CID43081425
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Name4-chloro-N-[1-(3-nitrophenyl)ethyl]aniline
SMILESCC(Nc1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H13ClN2O2/c1-10(16-13-7-5-12(15)6-8-13)11-3-2-4-14(9-11)17(18)19/h2-10,16H,1H3
InChIKeyCRAKILIWUSVBIM-UHFFFAOYSA-N
XLogP4.42
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,4-dichloro-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43080349
4-chloro-3-methoxy-N-[1-(3-nitrophenyl)ethyl]aniline
CID 107270493
3,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43081035
N-[(4-chlorophenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 43183259
N-[1-(3-nitrophenyl)ethyl]pyrimidin-5-amine
CID 107588093
3-iodo-4-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43226906
4-bromo-3,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 107572088
3-bromo-5-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 107582439
3-[1-(3-nitrophenyl)ethylamino]benzonitrile
CID 43180652
N-[1-(3,4-dimethylphenyl)ethyl]-3-nitroaniline
CID 43717983
3-[1-(4-nitroanilino)ethyl]benzenesulfonamide
CID 78814728
N-[1-(4-methylphenyl)ethyl]-3-nitroaniline
CID 43718027

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(3-nitrophenyl)ethyl]aniline?
The IUPAC name of 4-chloro-N-[1-(3-nitrophenyl)ethyl]aniline (CID 43081425) is 4-chloro-N-[1-(3-nitrophenyl)ethyl]aniline.
What is the SMILES notation for 4-chloro-N-[1-(3-nitrophenyl)ethyl]aniline?
The canonical SMILES for 4-chloro-N-[1-(3-nitrophenyl)ethyl]aniline is CC(Nc1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[1-(3-nitrophenyl)ethyl]aniline?
The InChIKey is CRAKILIWUSVBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c1-10(16-13-7-5-12(15)6-8-13)11-3-2-4-14(9-11)17(18)19/h2-10,16H,1H3.
What are the key properties of 4-chloro-N-[1-(3-nitrophenyl)ethyl]aniline?
4-chloro-N-[1-(3-nitrophenyl)ethyl]aniline has a molecular weight of 276.72 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(3-nitrophenyl)ethyl]aniline is sourced from PubChem (CID 43081425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).